4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol

C24H26N4OS2 — CID 11850628

IUPAC4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol
SMILESCc1nn(CCCCO)c2nc(SCc3ccccc3)nc(SCc3ccccc3)c12
InChIInChI=1S/C24H26N4OS2/c1-18-21-22(28(27-18)14-8-9-15-29)25-24(31-17-20-12-6-3-7-13-20)26-23(21)30-16-19-10-4-2-5-11-19/h2-7,10-13,29H,8-9,14-17H2,1H3
InChIKeyWYMRPHRQUFWYFB-UHFFFAOYSA-N
MW450.63 g/mol
LogP5.49
Rot. Bonds10

About 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol

4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol (PubChem CID 11850628) has the molecular formula C24H26N4OS2 and a molecular weight of 450.63 g/mol. Its IUPAC name is 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol
PubChem CID11850628
Molecular FormulaC24H26N4OS2
Molecular Weight450.63 g/mol
Exact Mass450.15
IUPAC Name4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol
SMILESCc1nn(CCCCO)c2nc(SCc3ccccc3)nc(SCc3ccccc3)c12
InChIInChI=1S/C24H26N4OS2/c1-18-21-22(28(27-18)14-8-9-15-29)25-24(31-17-20-12-6-3-7-13-20)26-23(21)30-16-19-10-4-2-5-11-19/h2-7,10-13,29H,8-9,14-17H2,1H3
InChIKeyWYMRPHRQUFWYFB-UHFFFAOYSA-N
XLogP5.49
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.63
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(2-Benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]propan-1-ol
CID 137634067
2-[(2-Benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-(2-hydroxyethyl)amino]ethanol
CID 12915213
4-[4-[(4-Benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]butan-1-ol
CID 396575
4-[5-[(4-Benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)methyl]triazol-1-yl]butan-1-ol
CID 489916
2-(4-Benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)ethanol
CID 16729532
2-(1-Benzylpyrazolo[3,4-d]pyrimidin-4-yl)sulfanylethanol
CID 16729545
2-[4-(2-Benzylsulfanyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]ethanol
CID 137633548
2-[7-(4-Methylphenyl)sulfanyl-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]ethanol
CID 137657600
1-[3-(Benzylamino)-4-[(4-fluorophenyl)methyl]-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl]ethanol
CID 142715230
1-Methyl-6-(methylthio)-3,4-diphenyl-1h-pyrazolo[3,4-b]pyridine
CID 169488969
2-(Ethyl(9-ethyl-8-methyl-2-phenylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)amino)ethanol
CID 39332870
2-((8,9-Dimethyl-2-phenylthieno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-5-yl)(ethyl)amino)ethanol
CID 39350984

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol?
The IUPAC name of 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol (CID 11850628) is 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol.
What is the SMILES notation for 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol?
The canonical SMILES for 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol is Cc1nn(CCCCO)c2nc(SCc3ccccc3)nc(SCc3ccccc3)c12.
What is the InChIKey of 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol?
The InChIKey is WYMRPHRQUFWYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4OS2/c1-18-21-22(28(27-18)14-8-9-15-29)25-24(31-17-20-12-6-3-7-13-20)26-23(21)30-16-19-10-4-2-5-11-19/h2-7,10-13,29H,8-9,14-17H2,1H3.
What are the key properties of 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol?
4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol has a molecular weight of 450.63 g/mol, XLogP of 5.49, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(benzylsulfanyl)-3-methylpyrazolo[5,4-d]pyrimidin-1-yl]butan-1-ol is sourced from PubChem (CID 11850628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).